logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


MAYBRIDGE-ZINC01047100

 MMsINC code: MMs02156774
Type: Neutral
Formula: C19H13F4N3O3S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCc2c([nH]c3c2cc(F)cc3)C1)-c1noc(c1)C(F)(
F)F
InChI:   InChI=1/C19H13F4N3O3S2/c20-10-1-2-13-12(7-10)11-5-6-26(9-15(11)24-13)31(27,28)18-4-3-16(30-18)14-8-17(29-25-14)19(21,22)23/h1-4,7-8,24H,5-6,9H2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=69.1283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.455 g/mol  logS: -6.17282  SlogP: 5.36717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158742  Sterimol/B1: 2.53638  Sterimol/B2: 3.83751  Sterimol/B3: 4.22429
  Sterimol/B4: 10.3428  Sterimol/L: 15.1574 
 
 Surface and Volume Properties
  Accessible surface: 647.496  Positive charged surface: 259.556  Negative charged surface: 382.129  Volume: 358.625
  Hydrophobic surface: 413.117  Hydrophilic surface: 234.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.